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NCID-ZINC01590437

 MMsINC code: MMs02245390
Type: Neutral
Formula: C8H11NO5
SMILES:   O1C(CC(NC(OC)=O)C1=O)C1OC1
InChI:   InChI=1/C8H11NO5/c1-12-8(11)9-4-2-5(6-3-13-6)14-7(4)10/h4-6H,2-3H2,1H3,(H,9,11)/t4-,5+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=17.0197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.178 g/mol  logS: -0.89019  SlogP: -0.5747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0658382  Sterimol/B1: 2.4253  Sterimol/B2: 3.35213  Sterimol/B3: 3.61693
  Sterimol/B4: 3.99883  Sterimol/L: 14.0017 
 
 Surface and Volume Properties
  Accessible surface: 397.713  Positive charged surface: 258.755  Negative charged surface: 138.958  Volume: 174.625
  Hydrophobic surface: 252.141  Hydrophilic surface: 145.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.